甲醇对1-丁基-3-甲基咪唑四氟硼酸离子液体结构与性质影响的模拟研究

引用本文: 王丁, 田国才. 甲醇对1-丁基-3-甲基咪唑四氟硼酸离子液体结构与性质影响的模拟研究[J]. 物理化学学报, doi: 10.3866/PKU.WHXB201208271 shu

Citation: WANG Ding, TIAN Guo-Cai. Simulation Study of the Effect ofMethanol on the Structure and Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid[J]. Acta Physico-Chimica Sinica, doi: 10.3866/PKU.WHXB201208271 shu

甲醇对1-丁基-3-甲基咪唑四氟硼酸离子液体结构与性质影响的模拟研究

王丁 ,
田国才

基金项目:
国家自然科学基金(50904301, 51264021) (50904301, 51264021)

云南省中青年学术技术带头人后备人才(2011CI013) (2011CI013)

云南省自然科学基金(2008E0049M)资助项目 (2008E0049M)

摘要:

采用分子动力学模拟方法研究了298.15 K、0.1 MPa下摩尔分数为0.1-0.9 的甲醇对1-丁基-3-甲基咪唑四氟硼酸盐([BMIM][BF₄])结构与性质的影响. 获得了体系的密度、径向分布函数、配位数、自扩散系数、粘度和电导率, 模拟得到的密度值与实验值符合较好. 结果显示: 体系各组分之间的径向分布函数随甲醇摩尔分数的增加呈规律性变化; 体系内阴阳离子的自扩散系数随着甲醇摩尔分数的增加不断增大; 甲醇的加入削弱了阴阳离子之间的相互作用, 体系粘度随着甲醇摩尔分数的增加逐渐减小, 电导率不断增大. 分析空间分布函数得到体系中各组分的三维空间分布情况.

关键词:

English

Simulation Study of the Effect ofMethanol on the Structure and Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid

WANG Ding ,
TIAN Guo-Cai

1.
Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, P. R. China
Received Date: 12 June 2012
Available Online: 17 October 2012
Fund Project:
国家自然科学基金(50904301, 51264021)

云南省中青年学术技术带头人后备人才(2011CI013)

云南省自然科学基金(2008E0049M)资助项目

Abstract:

The microstructure and properties of 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM] [BF₄])/methanol mixtures with different amount-of-substance fractions for methanol (0.1-0.9) were studied by molecular dynamics (MD) simulations at 298.15 K and 0.1 MPa. The densities, radial distribution functions, coordination numbers, self-diffusion coefficients, viscosities, and conductivities of the systems were obtained. The simulated densities agreed with experimental values. As the methanol amount-ofsubstance fraction increased, the radial distribution functions of different components in the mixture showed regular changes, the interaction between the anion and cation and the viscosity decreased, and the conductivity and the self-diffusion coefficients increased. The spatial distribution functions obtained from the MD simulations were visualized to depict the microscopic structures of different components in the system.

Key words:

Ionic liquid
/ 1-Butyl-3-methylimidazolium tetrafluoroborate
/ Methanol
/ Molecular dynamics simulation
/ Microstructure
/ Physicochemical property

1. [1]
  
  (1) Dupont, J.; de Souza, R. F.; Suarez, P. A. Z. Chem. Rev. 2002,102, 3667. doi: 10.1021/cr010338r
  (1) Dupont, J.; de Souza, R. F.; Suarez, P. A. Z. Chem. Rev. 2002,102, 3667. doi: 10.1021/cr010338r
2. [2]
  (2) Earle, M. J.; Seddon, K. R. Pure Appl. Chem. 2000, 72, 1391.doi: 10.1351/pac200072071391(2) Earle, M. J.; Seddon, K. R. Pure Appl. Chem. 2000, 72, 1391.doi: 10.1351/pac200072071391
3. [3]
  (3) Wilkes, J. Green Chem. 2002, 4, 73. doi: 10.1039/b110838g(3) Wilkes, J. Green Chem. 2002, 4, 73. doi: 10.1039/b110838g
4. [4]
  (4) Hagiwara, R.; Ito, Y. J. Fluor. Chem. 2000, 105, 221. doi: 10.1016/S0022-1139(99)00267-5(4) Hagiwara, R.; Ito, Y. J. Fluor. Chem. 2000, 105, 221. doi: 10.1016/S0022-1139(99)00267-5
5. [5]
  (5) Wakai, C.; Oleinikova, A.; Ott, M.;Weingartner, H. J. Phys. Chem. B 2005, 109, 17028. doi: 10.1021/jp053946+(5) Wakai, C.; Oleinikova, A.; Ott, M.;Weingartner, H. J. Phys. Chem. B 2005, 109, 17028. doi: 10.1021/jp053946+
6. [6]
  (6) Welton, T. Chem. Rev. 1999, 99, 2071. doi: 10.1021/cr980032t(6) Welton, T. Chem. Rev. 1999, 99, 2071. doi: 10.1021/cr980032t
7. [7]
  (7) Zhang, J. M.;Wu,W. Z.; Jiang, T.; Gao, H. X.; Liu, Z. M.; He,J.; Han, B. X. J. Chem. Eng. Data 2003, 48, 1315. doi: 10.1021/je034078h(7) Zhang, J. M.;Wu,W. Z.; Jiang, T.; Gao, H. X.; Liu, Z. M.; He,J.; Han, B. X. J. Chem. Eng. Data 2003, 48, 1315. doi: 10.1021/je034078h
8. [8]
  (8) Zhai, C. P.;Wang, J. J.; Xuan, X. P.;Wang, H. Q. Acta Phys. -Chim. Sin. 2006, 22, 456. [翟翠萍, 王键吉, 轩小朋,汪汉卿. 物理化学学报, 2006, 22, 456.] doi: 10.3866/PKU.WHXB20060413(8) Zhai, C. P.;Wang, J. J.; Xuan, X. P.;Wang, H. Q. Acta Phys. -Chim. Sin. 2006, 22, 456. [翟翠萍, 王键吉, 轩小朋,汪汉卿. 物理化学学报, 2006, 22, 456.] doi: 10.3866/PKU.WHXB20060413
9. [9]
  (9) Arce, A.; Rodil, E.; Soto, A. J. Solut. Chem. 2006, 35, 63.doi: 10.1007/s10953-006-8939-y(9) Arce, A.; Rodil, E.; Soto, A. J. Solut. Chem. 2006, 35, 63.doi: 10.1007/s10953-006-8939-y
10. [10]
  (10) Zafarani-Moattar, M. T.; Majdan-Cegincara, R. J. Chem. Eng. Data 2007, 52, 2359. doi: 10.1021/je700338t(10) Zafarani-Moattar, M. T.; Majdan-Cegincara, R. J. Chem. Eng. Data 2007, 52, 2359. doi: 10.1021/je700338t
11. [11]
  (11) Domanska, U.; Laskowska, M. J. Chem. Eng. Data 2009, 54,2113. doi: 10.1021/je8008254(11) Domanska, U.; Laskowska, M. J. Chem. Eng. Data 2009, 54,2113. doi: 10.1021/je8008254
12. [12]
  (12) Hou, H. Y.; Huang, Y. R.;Wang, S. Z.; Bai, B. F. Acta Phys. -Chim. Sin. 2011, 27, 2512. [侯海云, 黄银蓉, 王升泽,白博峰. 物理化学学报, 2011, 27, 2512.] doi: 10.3866/PKU.WHXB20111120(12) Hou, H. Y.; Huang, Y. R.;Wang, S. Z.; Bai, B. F. Acta Phys. -Chim. Sin. 2011, 27, 2512. [侯海云, 黄银蓉, 王升泽,白博峰. 物理化学学报, 2011, 27, 2512.] doi: 10.3866/PKU.WHXB20111120
13. [13]
  (13) Hanke, C. G.; Atamas, N. A.; Lynden-Bell, R. M. Green Chem.2002, 4, 107. doi: 10.1039/b109179b(13) Hanke, C. G.; Atamas, N. A.; Lynden-Bell, R. M. Green Chem.2002, 4, 107. doi: 10.1039/b109179b
14. [14]
  (14) Wu, X. P.; Liu, Z. P. Acta Phys. -Chim. Sin. 2005, 21, 1036.[吴晓萍, 刘志平. 物理化学学报, 2005, 21, 1036.] doi: 10.3866/PKU.WHXB20050918(14) Wu, X. P.; Liu, Z. P. Acta Phys. -Chim. Sin. 2005, 21, 1036.[吴晓萍, 刘志平. 物理化学学报, 2005, 21, 1036.] doi: 10.3866/PKU.WHXB20050918
15. [15]
  (15) Wu, X. P.; Liu, Z. P.; Huang, S. P.;Wang,W. C. Phys. Chem. Chem. Phys. 2005, 7, 2771.(15) Wu, X. P.; Liu, Z. P.; Huang, S. P.;Wang,W. C. Phys. Chem. Chem. Phys. 2005, 7, 2771.
16. [16]
  (16) Raabe, G.; Kohler, J. J. Chem. Phys. 2008, 129, 144503. doi: 10.1063/1.2990653(16) Raabe, G.; Kohler, J. J. Chem. Phys. 2008, 129, 144503. doi: 10.1063/1.2990653
17. [17]
  (17) Jahangiri, S.; Taghikhani, M.; Behnejad, H.; Ahmadi, S. J. Mol. Phys. 2008, 8, 1015. doi: 10.1080/00268970802068495(17) Jahangiri, S.; Taghikhani, M.; Behnejad, H.; Ahmadi, S. J. Mol. Phys. 2008, 8, 1015. doi: 10.1080/00268970802068495
18. [18]
  (18) Mendez-Morales, T.; Carrete, J.; Cabeza, O.; Galle , L. J.;Varela, L. M. J. Phys. Chem. B 2011, 115, 11170. doi: 10.1021/jp206341z(18) Mendez-Morales, T.; Carrete, J.; Cabeza, O.; Galle , L. J.;Varela, L. M. J. Phys. Chem. B 2011, 115, 11170. doi: 10.1021/jp206341z
19. [19]
  (19) Ye, T. X.; Zhang, Y. H.; Liu, J. H.; Zhang, Z. L. J. China Univ. Petro. (Edition of Natural Science) 2004, 28 (4), 105. [叶天旭, 张予辉, 刘金河, 张在龙. 中国石油大学学报(自然科学版), 2004, 28 (4), 105.](19) Ye, T. X.; Zhang, Y. H.; Liu, J. H.; Zhang, Z. L. J. China Univ. Petro. (Edition of Natural Science) 2004, 28 (4), 105. [叶天旭, 张予辉, 刘金河, 张在龙. 中国石油大学学报(自然科学版), 2004, 28 (4), 105.]
20. [20]
  (20) Zhao, D. B.; Kou, Y. Univ. Chem. 2002, 17 (1), 42. [赵东滨,寇元. 大学化学, 2002, 17 (1), 42.](20) Zhao, D. B.; Kou, Y. Univ. Chem. 2002, 17 (1), 42. [赵东滨,寇元. 大学化学, 2002, 17 (1), 42.]
21. [21]
  (21) Canongia-Lopes, J. N.; Deschamps, J.; Padua, A. A. H. J. Phys. Chem. B 2004, 108, 2038. doi: 10.1021/jp0362133(21) Canongia-Lopes, J. N.; Deschamps, J.; Padua, A. A. H. J. Phys. Chem. B 2004, 108, 2038. doi: 10.1021/jp0362133
22. [22]
  (22) Canongia-Lopes, J. N.; Deschamps, J.; Padua, A. A. H. J. Phys. Chem. B 2004, 108, 11250. doi: 10.1021/jp0476996(22) Canongia-Lopes, J. N.; Deschamps, J.; Padua, A. A. H. J. Phys. Chem. B 2004, 108, 11250. doi: 10.1021/jp0476996
23. [23]
  (23) Bhargava, B. L.; Balasubramanian, S. J. Chem. Phys. 2005, 123,144505. doi: 10.1063/1.2041487(23) Bhargava, B. L.; Balasubramanian, S. J. Chem. Phys. 2005, 123,144505. doi: 10.1063/1.2041487
24. [24]
  (24) Schroder, C.; Rudas, T.; Neumayr, G.; Benkner, S.; Steinhauser,O. J. Chem. Phys. 2007, 127, 234503. doi: 10.1063/1.2805074(24) Schroder, C.; Rudas, T.; Neumayr, G.; Benkner, S.; Steinhauser,O. J. Chem. Phys. 2007, 127, 234503. doi: 10.1063/1.2805074
25. [25]
  (25) Kowsari, M. H.; Alavi, S.; Ashrafizaadeh, M.; Najafi, B.J. Chem. Phys. 2008, 129, 224508. doi: 10.1063/1.3035978(25) Kowsari, M. H.; Alavi, S.; Ashrafizaadeh, M.; Najafi, B.J. Chem. Phys. 2008, 129, 224508. doi: 10.1063/1.3035978
26. [26]
  (26) Skarmoutsos, I.; Dellis, D.; Matthews, R. P.;Welton, T.; Hunt, P.A. J. Phys. Chem. B 2012, 116, 4921. doi: 10.1021/jp209485y(26) Skarmoutsos, I.; Dellis, D.; Matthews, R. P.;Welton, T.; Hunt, P.A. J. Phys. Chem. B 2012, 116, 4921. doi: 10.1021/jp209485y
27. [27]
  (27) Feng, H. J.; Zhou, J.; Qian, Y. J. Chem. Phys. 2011, 135,144501. doi: 10.1063/1.3641486(27) Feng, H. J.; Zhou, J.; Qian, Y. J. Chem. Phys. 2011, 135,144501. doi: 10.1063/1.3641486
28. [28]
  (28) de Andrade, J.; Boes, E. S.; Stassen, H. J. Phys. Chem. B 2002,106, 13344. doi: 10.1021/jp0216629(28) de Andrade, J.; Boes, E. S.; Stassen, H. J. Phys. Chem. B 2002,106, 13344. doi: 10.1021/jp0216629
29. [29]
  (29) Cornell,W. D.; Cieplak, P.; Bayly, C. I.; uld, I. R.; Merz, K.M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J.W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179. doi: 10.1021/ja00124a002(29) Cornell,W. D.; Cieplak, P.; Bayly, C. I.; uld, I. R.; Merz, K.M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J.W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179. doi: 10.1021/ja00124a002
30. [30]
  (30) Lyubartsev, A. P.; Laaksonen, A. Comput. Phys. Commun. 2000,128, 565. doi: 10.1016/S0010-4655(99)00529-9(30) Lyubartsev, A. P.; Laaksonen, A. Comput. Phys. Commun. 2000,128, 565. doi: 10.1016/S0010-4655(99)00529-9
31. [31]
  (31) Iglesias-Otero, M. A.; Troncoso, J.; Carballo, E. J. Solut. Chem.2007, 36, 1219. doi: 10.1007/s10953-007-9186-6(31) Iglesias-Otero, M. A.; Troncoso, J.; Carballo, E. J. Solut. Chem.2007, 36, 1219. doi: 10.1007/s10953-007-9186-6
32. [32]
  (32) Gu, Z.; Brennecke, J. F. J. Chem. Eng. Data 2002, 47 (2), 339.doi: 10.1021/je010242u(32) Gu, Z.; Brennecke, J. F. J. Chem. Eng. Data 2002, 47 (2), 339.doi: 10.1021/je010242u
33. [33]
  (33) Mendez-Morales, T.; Carrete, J.; Garcia, M.; Cabeza, O.;Galle , L. J.; Varela, L. M. J. Phys. Chem. B 2011, 115, 15313.doi: 10.1021/jp209563b(33) Mendez-Morales, T.; Carrete, J.; Garcia, M.; Cabeza, O.;Galle , L. J.; Varela, L. M. J. Phys. Chem. B 2011, 115, 15313.doi: 10.1021/jp209563b
34. [34]
  (34) Liu, J.; Cao, D. P.; Zhang, L. Q. J. Phys. Chem. C 2008, 112,6653. doi: 10.1021/jp800474t(34) Liu, J.; Cao, D. P.; Zhang, L. Q. J. Phys. Chem. C 2008, 112,6653. doi: 10.1021/jp800474t
35. [35]
  (35) Abbott, A. P. ChemPhysChem 2005, 6, 2502.(35) Abbott, A. P. ChemPhysChem 2005, 6, 2502.
36. [36]
  (36) Noda, A.; Hayamizu, K.;Watanabe, M. J. Phys. Chem. B 2001,105, 4603. doi: 10.1021/jp004132q(36) Noda, A.; Hayamizu, K.;Watanabe, M. J. Phys. Chem. B 2001,105, 4603. doi: 10.1021/jp004132q
37. [37]
  (37) Stoppa, A.; Hunger, J.; Buchner, R. J. Chem. Eng. Data 2009,54, 472. doi: 10.1021/je800468h(37) Stoppa, A.; Hunger, J.; Buchner, R. J. Chem. Eng. Data 2009,54, 472. doi: 10.1021/je800468h
38. [38]
  (38) Zhang, S. J.; Lü, X. M. Ionic Liquids-from Fundamentals to Applications; Science Press: Beijing, 2006; p 111. [张锁江,吕兴梅. 离子液体-从基础研究到工业应用. 北京: 科学出版社, 2006: 111.](38) Zhang, S. J.; Lü, X. M. Ionic Liquids-from Fundamentals to Applications; Science Press: Beijing, 2006; p 111. [张锁江,吕兴梅. 离子液体-从基础研究到工业应用. 北京: 科学出版社, 2006: 111.]
39. [39]
  (39) Laaksonen, L. J. Mol. Graph. 1992, 10, 33. doi: 10.1016/0263-7855(92)80007-Z
  (39) Laaksonen, L. J. Mol. Graph. 1992, 10, 33. doi: 10.1016/0263-7855(92)80007-Z

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

甲醇对1-丁基-3-甲基咪唑四氟硼酸离子液体结构与性质影响的模拟研究

English

Simulation Study of the Effect ofMethanol on the Structure and Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

甲醇对1-丁基-3-甲基咪唑四氟硼酸离子液体结构与性质影响的模拟研究

English

Simulation Study of the Effect ofMethanol on the Structure and Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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